Supports the extraction of Nuclear Magnetic Resonance Dispersion (NMRD) profiles from MD simulations
MD2NMRp is designed to be used with the MDorado toolkit (https://github.com/EduardMock/MDorado.git), which enables the calculation of dipole-dipole correlation functions for complex liquids from molecular dynamic simulations. This repo supports the calculation of Nuclear Magnetic Resonance Dispersion (NMRD) profiles, extraction of diffusion coeffients in the extreme narrowing limit and multiple fit functions and model approaches.